3410-2781 Screening compound: ethyl 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoate

3410-2781 Screening compound: ethyl 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoate
3410-2781 Screening compound: ethyl 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3410-2781
ethyl 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3410-2781

Molecular Formula

C18H21NO4 (C18 H21 NO4)

Compound Name

ethyl 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoate

IUPAC name

ethyl 4-{[(44-dimethyl-26-dioxocyclohexylidene)methyl]amino}benzoate

SMILES

CCOC(c(cc1)ccc1NC=C(C(CC(C)(C)C1)=O)C1=O)=O

InChI

InChI=1S/C18H21NO4/c1-4-23-17(22)12-5-7-13(8-6-12)19-11-14-15(20)9-18(2,3)10-16(14)21/h5-8,11,19H,4,9-10H2,1-3H3

InChI Key

RGFPWQSFMXFCGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00395643

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.186

Distribution Coefficient, logD

2.865

Water Solubility, LogSw

-3.20

Polar Surface Area

59.009

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

3410-2781 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3410-2781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3410-2781?
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What is the minimum amount of 3410-2781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3410-2781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3410-2781
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3410-2781 available by request